material

LaF3
ID:

mp-13181
DOI:

10.17188/1189439

Tags: Lanthanum trifluoride - HP, hypothetical Lanthanum fluoride - hypothetical Tysonite-(La)

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
-4.332 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.181 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
6.46 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
LaF3
Band Gap
4.919 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

Electronic Structure

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA† [Å2]
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 238.2
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 178.6
AlN (mp-661) <0 0 1> <1 1 1> 59.5
AlN (mp-661) <1 0 1> <1 1 0> 243.1
AlN (mp-661) <1 1 1> <1 1 0> 194.5
GaAs (mp-2534) <1 0 0> <1 0 0> 34.4
GaAs (mp-2534) <1 1 1> <1 1 1> 59.5
GaN (mp-804) <0 0 1> <1 1 0> 243.1
GaN (mp-804) <1 0 1> <1 0 0> 171.9
AlN (mp-661) <1 1 0> <1 1 0> 291.7
CeO2 (mp-20194) <1 0 0> <1 0 0> 275.0
GaAs (mp-2534) <1 1 0> <1 1 0> 48.6
BaF2 (mp-1029) <1 0 0> <1 0 0> 309.4
GaN (mp-804) <1 0 0> <1 1 0> 340.3
GaN (mp-804) <1 1 1> <1 0 0> 275.0
SiO2 (mp-6930) <1 0 1> <1 1 0> 145.9
DyScO3 (mp-31120) <0 0 1> <1 1 0> 97.2
DyScO3 (mp-31120) <1 1 0> <1 0 0> 309.4
InAs (mp-20305) <1 0 0> <1 0 0> 309.4
ZnSe (mp-1190) <1 1 1> <1 1 1> 59.5
KCl (mp-23193) <1 0 0> <1 0 0> 171.9
DyScO3 (mp-31120) <1 0 0> <1 0 0> 137.5
DyScO3 (mp-31120) <1 0 1> <1 0 0> 171.9
ZnSe (mp-1190) <1 0 0> <1 0 0> 34.4
ZnSe (mp-1190) <1 1 0> <1 1 0> 48.6
KTaO3 (mp-3614) <1 0 0> <1 0 0> 275.0
KTaO3 (mp-3614) <1 1 0> <1 0 0> 240.6
KTaO3 (mp-3614) <1 1 1> <1 0 0> 171.9
CdS (mp-672) <1 0 0> <1 0 0> 171.9
LiF (mp-1138) <1 0 0> <1 0 0> 34.4
YVO4 (mp-19133) <0 0 1> <1 0 0> 275.0
YVO4 (mp-19133) <1 0 0> <1 1 1> 178.6
TePb (mp-19717) <1 0 0> <1 0 0> 171.9
CdS (mp-672) <0 0 1> <1 0 0> 240.6
CdS (mp-672) <1 0 1> <1 1 0> 340.3
CdS (mp-672) <1 1 0> <1 1 1> 297.7
LiF (mp-1138) <1 1 0> <1 1 0> 48.6
LiF (mp-1138) <1 1 1> <1 0 0> 171.9
Te2W (mp-22693) <0 1 1> <1 1 0> 291.7
Ag (mp-124) <1 0 0> <1 0 0> 34.4
Ag (mp-124) <1 1 0> <1 1 0> 48.6
Ag (mp-124) <1 1 1> <1 0 0> 240.6
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 340.3
GaSe (mp-1943) <0 0 1> <1 1 1> 238.2
BN (mp-984) <0 0 1> <1 1 0> 291.7
BN (mp-984) <1 0 0> <1 0 0> 309.4
BN (mp-984) <1 1 0> <1 1 0> 340.3
BN (mp-984) <1 1 1> <1 1 1> 238.2
LiNbO3 (mp-3731) <1 0 0> <1 1 0> 145.9
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 59.5
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
72 58 58 0 0 0
58 72 58 0 0 0
58 58 72 0 0 0
0 0 0 3302 0 0
0 0 0 0 3302 0
0 0 0 0 0 3302
Compliance Tensor Sij (10-12Pa-1)
50.6 -22.7 -22.7 0 0 0
-22.7 50.6 -22.7 0 0 0
-22.7 -22.7 50.6 0 0 0
0 0 0 0.3 0 0
0 0 0 0 0.3 0
0 0 0 0 0 0.3
Shear Modulus GV
1984 GPa
Bulk Modulus KV
63 GPa
Shear Modulus GR
17 GPa
Bulk Modulus KR
63 GPa
Shear Modulus GVRH
1000 GPa
Bulk Modulus KVRH
63 GPa
Elastic Anisotropy
578.17
Poisson's Ratio
-0.76

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
MnNi2Sn (mp-20440) 0.0000 0.010 3
CuSnRh2 (mp-30595) 0.0000 0.000 3
TiCuHg2 (mp-11882) 0.0000 0.253 3
ZrCdCu2 (mp-11293) 0.0000 0.000 3
LiAl2Pt (mp-30819) 0.0000 0.000 3
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSnAu (mp-7554) 0.0000 0.088 4
VFeCoGe (mp-1063914) 0.0000 0.000 4
LiMgSbPd (mp-10179) 0.0000 0.096 4
LiMgSnPt (mp-11806) 0.0000 0.000 4
NaIn (mp-20628) 0.0000 0.000 2
SmMg3 (mp-30779) 0.0000 0.065 2
AlCu3 (mp-12777) 0.0000 0.025 2
LiZn (mp-1934) 0.0000 0.000 2
CeCd3 (mp-2863) 0.0000 0.000 2
Mg (mp-110) 0.0000 0.022 1
He (mp-23158) 0.0000 0.000 1
Mo (mp-129) 0.0000 0.000 1
Pu (mp-107) 0.0000 0.546 1
Tb (mp-11446) 0.0000 0.148 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

10.1016/j.actamat.2010.01.035
The precursor glasses were prepared with the following composition (in mol.%): 44SiO228Al2O317NaF11LaF3. Eu3+ doping was introduced by the addition of EuF3, and the doping content was set from 0.00 [...]
10.1016/j.chemphys.2015.12.004
The Bridgman method was used to grow single crystals of BaF2 (xmol% LaF3), with 0x50. The crystals were 10mm diameter50mm long and the samples were taken from the central section. Segregat [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition LaF3.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: La F
Final Energy/Atom
-6.6319 eV
Corrected Energy
-27.9135 eV
Uncorrected energy = -26.5275 eV Composition-based energy adjustment (-0.462 eV/atom x 3.0 atoms) = -1.3860 eV Corrected energy = -27.9135 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 167556
  • 164054
Submitted by
User remarks:
  • Lanthanum trifluoride - HP, hypothetical

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)